mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
Merge branch 'QUEST#3' into QUEST#2
This commit is contained in:
commit
b75c6a700c
|
|
@ -75,35 +75,14 @@ draft: false
|
|||
$("<li/>").text(name).appendTo(vertkindtl)
|
||||
}
|
||||
for (const [name, value] of excitationTypes.All) {
|
||||
var description = null
|
||||
switch (Number(value)) {
|
||||
case Number(excitationTypes.VALENCE):
|
||||
description = name.toLowerCase()
|
||||
break;
|
||||
case Number(excitationTypes.RYDBERG):
|
||||
const word = name
|
||||
description = word.charAt(0).toUpperCase() + word.substring(1).toLowerCase()
|
||||
break;
|
||||
case Number(excitationTypes.Single):
|
||||
description = name.toLowerCase()
|
||||
break;
|
||||
case Number(excitationTypes.Double):
|
||||
description = name.toLowerCase()
|
||||
break;
|
||||
case Number(excitationTypes.Singlet):
|
||||
description = name.toLowerCase()
|
||||
break;
|
||||
case Number(excitationTypes.Triplet):
|
||||
description = name.toLowerCase()
|
||||
break;
|
||||
default:
|
||||
description = null;
|
||||
break;
|
||||
var txt=value.description.string
|
||||
if (value.description.isLaTeX) {
|
||||
txt=LatexInline[0]+txt+LatexInline[1]
|
||||
}
|
||||
$("<li/>").text(LatexInline[0] + value.LaTeX + LatexInline[1] + (description == null ? '' : ": " + description)).appendTo(extl)
|
||||
$("<li/>").text(txt).appendTo(extl)
|
||||
var cbli = $("<li/>")
|
||||
$("<input/>", { type: "checkbox", id: "cb_" + name, name: name, value: Number(value) }).change(nestedCheckbox_change).appendTo(cbli);
|
||||
$('<label />', { 'for': 'cb_' + name, text: LatexInline[0] + value.LaTeX + LatexInline[1] + (description == null ? '' : ": " + description) }).appendTo(cbli);
|
||||
$('<label />', { 'for': 'cb_' + name, text: txt }).appendTo(cbli);
|
||||
cbextl.append(cbli);
|
||||
}
|
||||
await MathJax.typesetPromise();
|
||||
|
|
@ -236,7 +215,7 @@ draft: false
|
|||
var refstr = $("#sel_ref option:selected").val()
|
||||
var sdatdic = new Map()
|
||||
for (const d of window.filtData) {
|
||||
const key = JSON.stringify([d.code, d.method, d.DOI.string])
|
||||
const key = JSON.stringify([d.method, d.DOI.string])
|
||||
if (!(sdatdic.has(key))) {
|
||||
sdatdic.set(key, new Map())
|
||||
}
|
||||
|
|
@ -265,74 +244,69 @@ draft: false
|
|||
for (const [keystr, vals] of sdic) {
|
||||
row = $("<tr/>")
|
||||
key = JSON.parse(keystr)
|
||||
key.shift()
|
||||
Reflect.setPrototypeOf(key[0], method.prototype)
|
||||
//Reflect.setPrototypeOf(key[1], DOI.prototype)
|
||||
for (const [i, el] of key.entries()) {
|
||||
var td = $("<td/>")
|
||||
if (i === 1) {
|
||||
var publi = doiCache.get(el, true)
|
||||
const sets = await getSets()
|
||||
if (sets.has(el)) {
|
||||
var str = sets.get(el)
|
||||
$(td).append(str)
|
||||
}
|
||||
$("<a/>", {
|
||||
href: new DOI(el).url,
|
||||
target: "_blank"
|
||||
}).html(publi.format('citation', {
|
||||
format: 'html',
|
||||
lang: 'en-US'
|
||||
})).appendTo(td)
|
||||
}
|
||||
else {
|
||||
$(td).text(el)
|
||||
}
|
||||
$(row).append(td)
|
||||
th = $("<th/>", { scope: "column" })
|
||||
const [meth, doi] = key
|
||||
th.clone().text(meth.toString("\n").split('-').join('\u2011')).appendTo(row)
|
||||
var thdoi = th.clone()
|
||||
var publi = doiCache.get(doi, true)
|
||||
const sets = await getSets()
|
||||
if (sets.has(doi)) {
|
||||
var str = sets.get(doi)
|
||||
$(thdoi).append(str + " ")
|
||||
}
|
||||
const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
|
||||
const avals = noNanVals.map(v => Math.abs(v))
|
||||
for (const val of [ss.min(noNanVals), ss.max(noNanVals), ss.mean(noNanVals), ss.mean(avals), ss.median(noNanVals), ss.median(avals), ss.rootMeanSquare(noNanVals), ss.variance(noNanVals), ss.standardDeviation(noNanVals)]) {
|
||||
$("<td/>").text(noNanFixed(val, 2)).appendTo(row)
|
||||
$("<a/>", {
|
||||
href: new DOI(doi).url,
|
||||
target: "_blank"
|
||||
}).html(publi.format('citation', {
|
||||
format: 'html',
|
||||
lang: 'en-US'
|
||||
})).appendTo(thdoi)
|
||||
$(row).append(thdoi)
|
||||
const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
|
||||
const avals = noNanVals.map(v => Math.abs(v))
|
||||
for (const val of [ss.min(noNanVals), ss.max(noNanVals), ss.mean(noNanVals), ss.mean(avals), ss.median(noNanVals), ss.median(avals), ss.rootMeanSquare(noNanVals), ss.variance(noNanVals), ss.standardDeviation(noNanVals)]) {
|
||||
$("<td/>").text(noNanFixed(val, 2)).appendTo(row)
|
||||
}
|
||||
$(stb).append(row)
|
||||
var box = {
|
||||
x: noNanVals,
|
||||
amean: ss.mean(avals).toFixed(3),
|
||||
name: key[0].toString() + " MAD : " + ss.mean(avals).toPrecision(4),
|
||||
type: 'box',
|
||||
boxmean: 'sd'
|
||||
};
|
||||
graphdat.push(box)
|
||||
}
|
||||
var layout = {
|
||||
paper_bgcolor: 'rgba(0,0,0,0)',
|
||||
plot_bgcolor: 'rgba(0,0,0,0)',
|
||||
gap: 0,
|
||||
legend: {
|
||||
traceorder: 'reversed',
|
||||
},
|
||||
xaxis: {
|
||||
title: {
|
||||
text: 'Energy (eV)',
|
||||
}
|
||||
$(stb).append(row)
|
||||
var box = {
|
||||
x: noNanVals,
|
||||
amean: ss.mean(avals).toFixed(3),
|
||||
name: key[0].toString() + " MAD : " + ss.mean(avals).toPrecision(4),
|
||||
type: 'box',
|
||||
boxmean: 'sd'
|
||||
};
|
||||
graphdat.push(box)
|
||||
}
|
||||
var layout = {
|
||||
paper_bgcolor: 'rgba(0,0,0,0)',
|
||||
plot_bgcolor: 'rgba(0,0,0,0)',
|
||||
gap: 0,
|
||||
legend: {
|
||||
traceorder: 'reversed',
|
||||
},
|
||||
xaxis: {
|
||||
title: {
|
||||
text: 'Energy (eV)',
|
||||
}
|
||||
},
|
||||
bgcolor: '#E2E2E2',
|
||||
bordercolor: '#FFFFFF',
|
||||
borderwidth: 2,
|
||||
// autosize: false,
|
||||
width: 850,
|
||||
height: 500,
|
||||
margin: {
|
||||
l: 0,
|
||||
r: 10,
|
||||
b: 15,
|
||||
t: 20,
|
||||
pad: 0,
|
||||
},
|
||||
}
|
||||
Plotly.newPlot('graph_div', graphdat, layout);
|
||||
processingIndicator.isActive = false
|
||||
},
|
||||
bgcolor: '#E2E2E2',
|
||||
bordercolor: '#FFFFFF',
|
||||
borderwidth: 2,
|
||||
// autosize: false,
|
||||
width: 850,
|
||||
height: 500,
|
||||
margin: {
|
||||
l: 0,
|
||||
r: 10,
|
||||
b: 15,
|
||||
t: 20,
|
||||
pad: 0,
|
||||
},
|
||||
}
|
||||
Plotly.newPlot('graph_div', graphdat, layout);
|
||||
processingIndicator.isActive = false
|
||||
}
|
||||
async function reloadContent() {
|
||||
window.filterParams = [$("#cb_unsafe").prop("checked"), Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0), Array.from(Array.from($("#cb_exVertKindList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0)]
|
||||
|
|
@ -353,11 +327,11 @@ draft: false
|
|||
})
|
||||
await window.doiCache.addRange(window.filtData.map((d) => d.DOI.string))
|
||||
$(sel_ref).empty()
|
||||
for (const el of uniq(window.filtData.map(d => [d.code, d.method, d.DOI.string]))) {
|
||||
for (const el of uniq(window.filtData.map(d => [d.method, d.DOI.string]))) {
|
||||
op = $("<option/>", {
|
||||
value: JSON.stringify(el)
|
||||
}).text(el[1])
|
||||
if (el[1].name.includes("TBE")) {
|
||||
}).text(el[0])
|
||||
if (el[0].name.includes("TBE")) {
|
||||
$(sel_ref).prepend(op)
|
||||
}
|
||||
else {
|
||||
|
|
@ -399,8 +373,9 @@ draft: false
|
|||
var head = $("<tr/>")
|
||||
$("<thead/>").addClass("sticky").append(head).appendTo(table)
|
||||
var tbody = $("<tbody/>").appendTo(table)
|
||||
head.append(["Molecule", "Transition"].map(x => $("<th/>").text(x)))
|
||||
head.append(sortedMethods.map(x => $("<th/>").text(x.toString().split('-').join('\u2011'))))
|
||||
var th = $("<th/>", { scope: "column" })
|
||||
head.append(["Molecule", "Transition"].map(x => th.clone().text(x)))
|
||||
head.append(sortedMethods.map(x => th.clone().text(x.toString("\n").split('-').join('\u2011'))))
|
||||
adjustSticky();
|
||||
datadic = new Map()
|
||||
for (const dat of paperdata) {
|
||||
|
|
@ -429,17 +404,15 @@ draft: false
|
|||
Reflect.setPrototypeOf(ex[2], excitationType.prototype)
|
||||
Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype)
|
||||
var tr = $("<tr/>")
|
||||
var tdmol = $("<td/>")
|
||||
if (printmol) {
|
||||
$(tdmol).text(molecule)
|
||||
$("<th/>", { scope: "row", rowspan: moldat.size }).text(molecule).appendTo(tr)
|
||||
printmol = false
|
||||
}
|
||||
tr.append(tdmol)
|
||||
var Vertkindtext = ""
|
||||
if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
|
||||
Vertkindtext = String.raw`[${VertExcitationKinds.Fluorescence.LaTeX}]`
|
||||
Vertkindtext = String.raw`[\mathrm{F}]`
|
||||
}
|
||||
$("<td/>").text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext}(${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr)
|
||||
$("<th/>", { scope: "rowgroup" }).text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext}(${ex[2].description.string}) ${LatexInline[1]}`).appendTo(tr)
|
||||
var entries = Array.from(exdat.entries())
|
||||
for (const method of sortedMethods) {
|
||||
td = $("<td/>").addClass("NumberCell")
|
||||
|
|
@ -494,7 +467,7 @@ draft: false
|
|||
<li>Choose each parameter (of course you can select multiples values for each) you can use the the <buttongit
|
||||
disabled>Select all</button> button to select all items <span hidden
|
||||
data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'>or use the <kbd
|
||||
data-needbrowser='{"OS":["MacOS"]}'>CMD</kbd><kbd
|
||||
data-needbrowser='{"OS":["MacOS"]}'>⌘</kbd><kbd
|
||||
data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl</kbd>+<kbd>A</kbd> shortcut key</span></li>
|
||||
<ul id="SelectList"></ul>
|
||||
<li>Choose filters:</li>
|
||||
|
|
@ -588,17 +561,17 @@ draft: false
|
|||
<section>
|
||||
<table id="stat_table" class="datatable">
|
||||
<thead class="sticky">
|
||||
<th>Method</th>
|
||||
<th>Set</th>
|
||||
<th>Min</th>
|
||||
<th>Max</th>
|
||||
<th>Mean</th>
|
||||
<th>Absolute Mean</th>
|
||||
<th>Median</th>
|
||||
<th>Absolute Median</th>
|
||||
<th>RMS</th>
|
||||
<th>Variance</th>
|
||||
<th>Standard deviation</th>
|
||||
<th scope="col">Method</th>
|
||||
<th scope="col">Set</th>
|
||||
<th scope="col">Min</th>
|
||||
<th scope="col">Max</th>
|
||||
<th scope="col">MSE</th>
|
||||
<th scope="col">MAE</th>
|
||||
<th scope="col">Median</th>
|
||||
<th scope="col">Absolute Median</th>
|
||||
<th scope="col">RMS</th>
|
||||
<th scope="col">Variance</th>
|
||||
<th scope="col">Standard deviation</th>
|
||||
</thead>
|
||||
<tbody>
|
||||
</tbody>
|
||||
|
|
|
|||
260
docs/datafileBuilder.md
Normal file
260
docs/datafileBuilder.md
Normal file
|
|
@ -0,0 +1,260 @@
|
|||
# DatafileBuilder
|
||||
|
||||
DatafileBuilder.py is a script to read a $\mathrm{\LaTeX}$ `tabular` environment to data file for the website.
|
||||
|
||||
## Requirement
|
||||
|
||||
To run the script you must have this two elements.
|
||||
|
||||
- [Python](https://www.python.org/)≥3
|
||||
- [TexSoup](https://github.com/alvinwan/TexSoup)
|
||||
|
||||
## Command line usage
|
||||
|
||||
```
|
||||
usage: datafileBuilder.py [-h] [--file FILE] [--defaultType {ABS,FLUO}]
|
||||
[--format {LINE,COLUMN,TBE}] [--debug]
|
||||
|
||||
optional arguments:
|
||||
-h, --help show this help message and exit
|
||||
--file FILE
|
||||
--defaultType {ABS,FLUO}
|
||||
--format {LINE,COLUMN,TBE}
|
||||
--debug Debug mode
|
||||
```
|
||||
|
||||
The default type is `ABS` (for absorbtion).
|
||||
|
||||
The default format is `LINE ` described [below](#the-line-format)
|
||||
|
||||
## Disclaimer
|
||||
|
||||
There is **absolutly no guarantee** of success.
|
||||
|
||||
If the program crach of if the result is not correct please:
|
||||
|
||||
- Check if the input file respect the selected [format](#formats)
|
||||
- **Simplify** the $\mathrm{\LaTeX}$ code of the input file as much as possible
|
||||
|
||||
## Input
|
||||
|
||||
### Input skeleton
|
||||
|
||||
```latex
|
||||
% \newcommand area
|
||||
\newcommand{}{}{}
|
||||
% ther cusom commands definition with or without arguments
|
||||
\newcommand{}{}
|
||||
|
||||
\begin{tabular}
|
||||
% Tabular in one of the format supported by the script
|
||||
\end{tabular}
|
||||
```
|
||||
|
||||
### Example of input
|
||||
|
||||
```latex
|
||||
\newcommand{\TDDFT}{TD-DFT}
|
||||
\newcommand{\CASSCF}{CASSCF}
|
||||
\newcommand{\CASPT}{CASPT2}
|
||||
\newcommand{\ADC}[1]{ADC(#1)}
|
||||
\newcommand{\CC}[1]{CC#1}
|
||||
\newcommand{\CCSD}{CCSD}
|
||||
\newcommand{\EOMCCSD}{EOM-CCSD}
|
||||
\newcommand{\CCSDT}{CCSDT}
|
||||
\newcommand{\CCSDTQ}{CCSDTQ}
|
||||
\newcommand{\CCSDTQP}{CCSDTQP}
|
||||
\newcommand{\CI}{CI}
|
||||
\newcommand{\sCI}{sCI}
|
||||
\newcommand{\exCI}{exFCI}
|
||||
\newcommand{\FCI}{FCI}
|
||||
|
||||
|
||||
\newcommand{\AVDZ}{aug-cc-pVDZ}
|
||||
\newcommand{\AVTZ}{aug-cc-pVTZ}
|
||||
\newcommand{\DAVTZ}{d-aug-cc-pVTZ}
|
||||
\newcommand{\AVQZ}{aug-cc-pVQZ}
|
||||
\newcommand{\DAVQZ}{d-aug-cc-pVQZ}
|
||||
\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
|
||||
\newcommand{\AVPZ}{aug-cc-pV5Z}
|
||||
\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
|
||||
\newcommand{\PopleDZ}{6-31+G(d)}
|
||||
|
||||
|
||||
\newcommand{\pis}{\pi^\star}
|
||||
\newcommand{\Ryd}{\mathrm{R}}
|
||||
|
||||
\begin{tabular}{l|p{.6cm}p{1.1cm}p{1.4cm}p{1.7cm}p{.9cm}|p{.6cm}p{1.1cm}p{1.4cm}p{.9cm}|p{.6cm}p{1.1cm}p{.9cm}|p{.7cm}p{.7cm}p{.7cm}}
|
||||
\multicolumn{16}{c}{Water}\\
|
||||
& \multicolumn{5}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ}& \multicolumn{3}{c}{\AVQZ} & \multicolumn{3}{c}{Litt.}\\
|
||||
State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\CCSDTQP} & {\exCI} & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI}& {\CC{3}} & {\CCSDT} & {\exCI} & Exp.$^a$ & Th.$^b$ & Th.$^c$\\
|
||||
$^1B_1 (n \rightarrow 3s)$ &7.51&7.50&7.53&7.53&7.53 &7.60&7.59&7.62&7.62 &7.65 &7.64 &7.68 &7.41 &7.81&7.57\\
|
||||
$^1A_2 (n \rightarrow 3p)$ &9.29&9.28&9.31&9.32&9.32 &9.38&9.37&9.40&9.41 &9.43 &9.41 &9.46 &9.20 &9.30&9.33\\
|
||||
$^1A_1 (n \rightarrow 3s)$ &9.92&9.90&9.94&9.94&9.94 &9.97&9.95&9.98&9.99 &10.00 &9.98 &10.02 &9.67 &9.91&9.91\\
|
||||
$^3B_1 (n \rightarrow 3s)$ &7.13&7.11&7.14&7.14&7.14 &7.23&7.22&7.24&7.25 &7.28 &7.26 &7.30 &7.20 &7.42&7.21\\
|
||||
$^3A_2 (n \rightarrow 3p)$ &9.12&9.11&9.14&9.14&9.14 &9.22&9.20&9.23&9.24 &9.26 &9.25 &9.28 &8.90 &9.42&9.19\\
|
||||
$^3A_1 (n \rightarrow 3s)$ &9.47&9.45&9.48&9.49&9.49 &9.52&9.50&9.53&9.54 &9.56 &9.54 &9.58 &9.46 &9.78&9.50\\
|
||||
\end{tabular}
|
||||
```
|
||||
|
||||
All '\newcommand' are applied to the cell of the tabular and the tabular is parsed to extract data.
|
||||
|
||||
### General rules
|
||||
|
||||
The general rules to extract data correctly are:
|
||||
|
||||
- A `$` must not follow another `$` put space between them.
|
||||
|
||||
- The column number must be the same on each row of the `tabular`
|
||||
|
||||
- Please respect the format of each tabular.
|
||||
|
||||
- Use standard $\mathrm{\LaTeX}$ for the `\multicolumn` command and not a wrapper.
|
||||
|
||||
- In general use standard $\mathrm{\LaTeX}$ instead of dirty form for example.
|
||||
|
||||
```latex
|
||||
$A''$ % Bad
|
||||
$A^"$ % Bad
|
||||
$A^{\prime\prime}$ %Good
|
||||
```
|
||||
|
||||
- D'ont put comment at the end of `tabular ` row (this cause a TexSoup bug).
|
||||
|
||||
- Only `tabular` environment is supported please convert `longtable` and other table format to `tabular .
|
||||
|
||||
- Only `\newcommand` are supported please convert `\def` and `\NewDocumentCommand`.
|
||||
- After executing all commands the basis and methods name must be $\mathrm{\LaTeX}$ free (only plan text).
|
||||
|
||||
### Unsafe values
|
||||
|
||||
Unsafe value (value that must not included in the statistics table and graph) must be in emphasis or with $\sim$ symbol like
|
||||
|
||||
> *42*
|
||||
> $\sim 42$
|
||||
|
||||
```latex
|
||||
\emph{42} % unsafe=true
|
||||
$\sim$ 42 % unsafe=true
|
||||
42 % unsafe=false
|
||||
```
|
||||
|
||||
that set the unsafe boolean value to `true ` in the output data file
|
||||
|
||||
#### Formats
|
||||
|
||||
##### Generality
|
||||
|
||||
###### Transition format
|
||||
|
||||
```latex
|
||||
$^m s[\mathrm{F}](T)$
|
||||
```
|
||||
|
||||
Where `m` is the multiplicity `s` is the symetry and `\mathrm{F}` if it is present specifies that the vertical transition is fluorescence
|
||||
|
||||
T is transition type and must be in the format
|
||||
|
||||
```latex
|
||||
initial \rightarrow final
|
||||
```
|
||||
|
||||
All the $\mathrm{\LaTeX}$ code in this format must be standard latex except of the command define on the `\newcommand` section
|
||||
|
||||
##### The line format
|
||||
|
||||
```latex
|
||||
\begin{tabular}
|
||||
& \multicolumn{n}{c}{Molecule} \\
|
||||
& basis#1 & basis#2 & basis#n \\ % You can also use the LaTeX standard \multiculumn command
|
||||
State & method#1 & method#2 method#n \\ % You can also use the LaTeX standard \multiculumn command
|
||||
$Transition#1$ & value11&value#12 & ... value#1n\\
|
||||
$Transition#2$ & value21&value#22 & ... value#2n\\
|
||||
% All the other transition
|
||||
$Transition#m$ & value#m1&value#m2 & ... value#mn\\
|
||||
\end{tabular}
|
||||
```
|
||||
|
||||
##### The column format
|
||||
|
||||
```latex
|
||||
\begin{tabular}
|
||||
& & basis#1 & basis#2 & basis#n \\ % You can also use the LaTeX standard \multiculumn command
|
||||
Molecule &State & method#1 & method#2 method#n \\ % You can also use the LaTeX standard \multiculumn command
|
||||
molecule#1 &$Transition#11$ &value#111&value#112 ... &value#11n \\
|
||||
&$Transition#12$ &value#121&value#122 &value#12n \\
|
||||
% Other transition on the molecule#1
|
||||
&$Transition#1m$ &value#1m1&value#1m1 &value#1nm \\
|
||||
% Other molecules
|
||||
molecule#k &$Transition#k1$ &value#k11&value#k12 ... &value#k1n \\
|
||||
% Other transition on the molecule#k
|
||||
&$Transition#km$ &value#km1&value#km2 &value#kmn \\
|
||||
\end{tabular}
|
||||
```
|
||||
|
||||
This format is very powerfull because it can be used with multiple molecules.
|
||||
|
||||
##### The TBE format
|
||||
|
||||
The `TBE` format is a variant of the `COLUMN` format but made for theoretical best estimate tabular.
|
||||
|
||||
> Warning:
|
||||
>
|
||||
> The basis is not extract from the TBE format
|
||||
|
||||
```latex
|
||||
\begin{tabular}
|
||||
& & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\
|
||||
& State & $f$ & \%$T_1$ & basis & Method & Corr. & Value \\
|
||||
molecule#1 &$transition#11$ & fvalue#11 &\%T_1value#11& fceval#11 & not used value & not used value & eval#11 \\
|
||||
&$transition#12$ & fvalue#12 &\%T_1value#12& fceval#12 & not used value & not used value & eval#12 \\
|
||||
% Other transition on the same molecule
|
||||
&$transition#1n$ & fvalue#12 &\%T_1value#12& fceval#1n & not used value & not used value & eval#12 \\
|
||||
molecule#m &$transition#m1$ & fvalue#m1 &\%T_1value#m1& fceval#m1 & not used value & not used value & eval#k1 \\
|
||||
&$transition#m2$ & fvalue#m2 &\%T_1value#m2& fceval#m2 & not used value & not used value & eval#m2 \\
|
||||
% Other transition on the same molecule
|
||||
&$transition#mn$ & fvalue#mn &\%T_1value#mn& fceval#mn & not used value & not used value & eval#mn \\
|
||||
\end{tabular}
|
||||
```
|
||||
|
||||
## Output
|
||||
|
||||
### Directory strucure
|
||||
|
||||
```
|
||||
data
|
||||
├── abs
|
||||
│ ├── molecule#1_method#1_basis#1.dat
|
||||
│ ├── ...
|
||||
│ ├── molecule#n_basis#m_method#k.dat
|
||||
│ └── molecule#n_basis#m_method#k.dat
|
||||
└── fluo
|
||||
├── molecule#1_method#1_basis#1.dat
|
||||
├── ...
|
||||
├── molecule#n_basis#m_method#k.dat
|
||||
└── molecule#n_basis#m_method#k.dat
|
||||
```
|
||||
|
||||
When the debug flag is used instead of `data/` the root of output directory is `data/test/`
|
||||
|
||||
### Output file
|
||||
|
||||
```
|
||||
# Molecule : moleculename
|
||||
# Comment :
|
||||
# code : codename,[version]
|
||||
# method : method,[basis]
|
||||
# geom : method,[basis]
|
||||
# DOI : DOI,[isSupporting]
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
n s symm n s symm (excitationType) value %T1val forceval isUnsafe
|
||||
```
|
||||
|
||||
When each value are number spin value are integer symmetry and excitation type are standard LaTeX
|
||||
|
||||
isSupporting and isUnsafe are boolean corrresponded to `JavaScript` boolean values `true` or `false`
|
||||
|
||||
|
||||
114
docs/other-examples/FCI-SI.tex
Normal file
114
docs/other-examples/FCI-SI.tex
Normal file
|
|
@ -0,0 +1,114 @@
|
|||
\begin{tabular}
|
||||
& \multicolumn{14}{c}{aug-cc-pVTZ}\\
|
||||
Compound & State & TBE(FC) & CIS(D) & CIS(D∞) & CC2 & STEOM-CCSD & CCSD & CCSDR(3) &CCSDT-3& CC3& CCSDT& CCSDTQ&ADC(2)& ADC(3) \\
|
||||
Acetaldehyde &$^1A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star)$ &4.31 &4.36 &4.24 &4.41 &4.25 &4.36 &4.31 &4.32 &4.31 &4.29 & &4.24 &4.29 \\
|
||||
&$^3A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star)$ &3.97 &3.96 &3.83 &3.98 &3.95 &3.95 & & &3.95 &3.94 & &3.83 &3.89 \\
|
||||
Acetylene &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.10 & 7.28 &7.24 &7.26 &7.08 &7.15 &7.09 &7.09 &7.09 &7.09 &7.09$^a$&7.24 &6.72 \\
|
||||
&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.44 & 7.62 &7.56 &7.59 &7.42 &7.48 &7.43 &7.42 &7.42 &7.43 &7.43$^a$&7.56 &7.06 \\
|
||||
&$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.53 & 5.79 &5.75 &5.76 &5.20 &5.45 & & &5.50 &5.51 &5.52$^a$&5.75 &5.24 \\
|
||||
&$^3\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.40 & 6.62 &6.57 &6.60 &6.13 &6.41 & & &6.40 &6.39 &6.39$^a$&6.57 &6.06 \\
|
||||
&$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.08 & 7.31 &7.27 &7.29 &6.84 &7.12 & & &7.07 &7.08$^b$&7.08$^c$&7.27 &6.72 \\
|
||||
&$^1A_u [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.64 & 3.85 &3.78 &3.94 &3.65 &3.70 &3.66 &3.64 &3.64 &3.66 &3.64$^a$&3.78 &2.85 \\
|
||||
&$^1A_2 [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.85 & 4.06 &3.99 &4.11 &3.85 &3.92 &3.85 &3.84 &3.84 &3.86 &3.85$^a$&3.99 &3.08 \\
|
||||
Ammonia &$^1A_2 (\mathrm{R};n \rightarrow 3s)$ &6.59 &6.37 &6.40 &6.39 &6.55 &6.60 &6.57 &6.58 &6.57 &6.57 &6.59 &6.40 &6.63 \\
|
||||
&$^1E (\mathrm{R};n \rightarrow 3p)$ &8.16 &7.86 &7.87 &7.85 &8.14 &8.15 &8.15 &8.15 &8.15 &8.14 &8.16 &7.87 &8.21 \\
|
||||
&$^1A_1 (\mathrm{R};n \rightarrow 3p)$ &9.33 &9.04 &9.05 &9.05 &9.33 &9.33 &9.32 &9.32 &9.32 &9.31 &9.34$^a$&9.05 &9.38 \\
|
||||
&$^1A_2 (\mathrm{R};n \rightarrow 4s)$ &9.96 &9.59 &9.67 &9.65 &9.98 &9.95 &9.94 &9.95 &9.95 &9.94 &9.96$^a$&9.67 &10.00 \\
|
||||
&$^3A_2 (\mathrm{R};n \rightarrow 3s)$ &6.31 &6.18 &6.16 &6.14 &6.31 &6.30 & & &6.29 &6.29 &6.30 &6.16 &6.31 \\
|
||||
Carbon monoxide &$^1\Pi (\mathrm{V};n \rightarrow \pi^\star)$ & 8.49 &8.78 &8.69 &8.64 &8.55 &8.59 &8.52 &8.51 &8.49 &8.49 &8.48 &8.69 &8.24 \\
|
||||
&$^1\Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star)$ & 9.92 &10.13 &10.03 &10.30 &9.90 &9.99 &9.98 &9.98 &9.99 &9.94 &9.93 &10.03 &9.73 \\
|
||||
&$^1\Delta (\mathrm{V};\pi \rightarrow \pi^\star)$ &10.06 &10.41 &10.30 &10.60 &10.07 &10.12 &10.12 &10.11 &10.12 &10.08 &10.07 &10.30 &9.82 \\
|
||||
&$^1\Sigma^+ (\mathrm{R})$ &10.95 &11.48 &11.32 &11.11 &11.14 &11.22 &10.99 &11.02 &10.94 &10.99 &10.96 &11.32 &10.79 \\
|
||||
&$^1\Sigma^+ (\mathrm{R})$ &11.52 &11.71 &11.83 &11.63 &11.75 &11.75 &11.53 &11.55 &11.49 &11.54 &11.52 &11.83 &11.33 \\
|
||||
&$^1\Pi (\mathrm{R})$ &11.72 &12.06 &12.03 &11.83 &12.00 &11.96 &11.73 &11.76 &11.69 &11.74 &11.72 &12.03 &11.56 \\
|
||||
&$^3\Pi (\mathrm{V};n \rightarrow \pi^\star)$ & 6.28 &6.51 &6.45 &6.42 &6.32 &6.36 & & &6.30 &6.30 &6.28 &6.45 &5.97 \\
|
||||
&$^3\Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ & 8.45 &8.63 &8.54 &8.72 &8.37 &8.34 & & &8.45 &8.42 &8.44 &8.54 &8.21 \\
|
||||
&$^3\Delta (\mathrm{V};\pi \rightarrow \pi^\star)$ & 9.27 &9.44 &9.33 &9.56 &9.21 &9.23 & & &9.30 &9.26 &9.26 &9.33 &9.03 \\
|
||||
&$^3\Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star)$ & 9.80 &10.10 &10.01 &10.27 &9.83 &9.81 & & &9.82 & & &10.01 &9.53 \\
|
||||
&$^3\Sigma^+ (\mathrm{R})$ & 10.47 &10.98 &10.83 &10.60 &10.73 &10.71 & & &10.45 &10.50 &10.48 &10.83 &10.29 \\
|
||||
Cyclopropene &$^1B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$ &6.68 &6.90 &6.75 &6.73 & &6.76 &6.68 &6.70 &6.68 &6.68 & &6.75 &6.56 \\
|
||||
&$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.79 &6.90 &6.86 &6.78 &6.94 &6.86 &6.73 &6.76 &6.73 &6.75 & &6.86 &6.56 \\
|
||||
&$^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &4.38 &4.55 &4.45 &4.46 &4.36 &4.30 & & &4.34 &4.35$^b$& &4.45 &4.09 \\
|
||||
&$^3B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$ &6.45 &6.49 &6.45 &6.44 &6.57 &6.46 & & &6.40 &6.40$^b$& &6.45 &6.26 \\
|
||||
Diazomethane &$^1A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.14 &3.55 &3.34 &3.37 &3.20 &3.19 &3.12 &3.10 &3.07 &3.07 & &3.34 &2.74 \\
|
||||
&$^1B_1 (\mathrm{R};\pi \rightarrow 3s)$ &5.54 &5.65 &5.63 &5.53 &5.57 &5.57 &5.48 &5.47 &5.45 &5.48 & &5.63 &5.23 \\
|
||||
&$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.90 &6.03 &5.97 &6.00 &5.75 &5.94 &5.87 &5.86 &5.84 &5.86 & &5.97 &5.48 \\
|
||||
&$^3A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &2.79 &3.21 &3.00 &3.08 &2.85 &3.19 & & &2.83 &2.82 & &3.01 &2.44 \\
|
||||
&$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &4.05 &4.28 &4.20 &4.25 &3.91 &3.95 & & &4.03 &4.02 & &4.20 &3.64 \\
|
||||
&$^3B_1 (\mathrm{R};\pi \rightarrow 3s)$ &5.35 &5.53 &5.50 &5.53 &5.43 &5.42 & & &5.31 &5.34 & &5.50 &5.08 \\
|
||||
&$^3A_1 (\mathrm{R};\pi \rightarrow 3p)$ &6.82 &7.37 &7.09 &7.04 & &6.85 & & &6.80 &6.80$^b$& &7.09 &6.36 \\
|
||||
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &0.71 &1.06 &0.80 &0.90 &0.88 &0.81 &0.73 &0.70 &0.68 &0.67 & &0.81 &0.24 \\
|
||||
Dinitrogen &$^1\Pi_g (\mathrm{V};n \rightarrow \pi^\star)$ &9.34 &9.66 &9.48 &9.44 &9.37 &9.41 &9.36 &9.35 &9.34 &9.33 &9.32 &9.48 &9.16 \\
|
||||
&$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &9.88 &10.31 &10.26 &10.32 &10.09 &10.00 &9.90 &9.89 &9.88 &9.89 &9.88 &10.26 &9.33 \\
|
||||
&$^1\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &10.29 &10.85 &10.79 &10.86 &10.56 &10.44 &10.33 &10.31 &10.29 &10.30 &10.29$^a$&10.79 &9.74 \\
|
||||
&$^1\Sigma_g^+ (\mathrm{R})$ &12.98 &13.67 &12.99 &12.83 &13.13 &13.15 &13.04 &13.06 &13.01 &13.00 &12.97 &12.99 &13.01 \\
|
||||
&$^1\Pi_u (\mathrm{R})$ &13.03 &13.64 &13.33 &13.15 &13.43 &13.43 &13.28 &13.27 &13.22 &13.14 &13.09 &13.32 &12.98 \\
|
||||
&$^1\Sigma_u^+ (\mathrm{R})$ &13.09 &13.75 &13.07 &12.89 &13.22 &13.26 &13.14 &13.16 &13.12 &13.12 &13.09 &13.07 &13.09 \\
|
||||
&$^1\Pi_u (\mathrm{R})$ &13.46 &14.52 &13.99 &13.96 &13.73 &13.67 &13.52 & &13.49 &13.45 &13.42 &14.00 &13.40 \\
|
||||
&$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.70 &8.20 &8.15 &8.19 &7.70 &7.66 & & &7.68 &7.69 &7.70 &8.15 &7.25 \\
|
||||
&$^3\Pi_g (\mathrm{V};n \rightarrow \pi^\star)$ &8.01 &8.33 &8.20 &8.19 &8.16 &8.09 & & &8.04 &8.03 &8.02 &8.20 &7.77 \\
|
||||
&$^3\Delta_u (\mathrm{V};\pi \rightarrow \pi^\star)$ &8.87 &9.30 &9.25 &9.30 &8.94 &8.91 & & &8.87 &8.87 &8.87 &9.25 &8.36 \\
|
||||
&$^3\Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star)$ &9.66 &10.29 &10.23 &10.29 &9.90 &9.83 & & &9.68 &9.68 &9.66 &10.23 &9.14 \\
|
||||
Ethylene &$^1B_{3u} (\mathrm{R};\pi \rightarrow 3s)$ &7.39 &7.35 &7.34 &7.29 &7.42 &7.42 &7.35 &7.36 &7.35 &7.37 &7.38$^a$&7.34 &7.17 \\
|
||||
&$^1B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.93 &7.95 &7.92 &7.92 & &8.02 &7.89 &7.92 &7.91 &7.92 &7.91$^a$&7.91 &7.69 \\
|
||||
&$^1B_{1g} (\mathrm{R};\pi \rightarrow 3p)$ &8.08 &8.01 &7.99 &7.95 &8.10 &8.08 &8.02 &8.03 &8.03 &8.04 &8.05$^a$&7.99 &7.84 \\
|
||||
&$^3B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star)$ &4.54 &4.62 &4.59 &4.59 &4.36 &4.46 & & &4.53 &4.53 &4.53$^a$&4.59 &4.28 \\
|
||||
&$^3B_{3u} (\mathrm{R};\pi \rightarrow 3s)$ &7.23 &7.26 &7.23 &7.19 &7.31 &7.29 & & &7.24 &7.25 &7.25$^a$&7.23 &7.05 \\
|
||||
&$^3B_{1g} (\mathrm{R};\pi \rightarrow 3p)$ &7.98 &7.97 &7.95 &7.91 &8.08 &8.03 & & &7.98 &7.99 &7.99$^a$&7.95 &7.80 \\
|
||||
Formaldehyde &$^1A_2 (\mathrm{V}; n \rightarrow \pi^\star)$ &3.98 &4.04 &3.92 &4.07 &3.91 &4.01 &3.97 &3.98 &3.97 &3.95 &3.96$^a$&3.92 &3.90 \\
|
||||
&$^1B_2 (\mathrm{R};n \rightarrow 3s)$ &7.23 &6.64 &6.50 &6.56 &7.19 &7.23 &7.18 &7.21 &7.18 &7.16 &7.21$^a$&6.50 &7.62 \\
|
||||
&$^1B_2 (\mathrm{R};n \rightarrow 3p)$ &8.13 &7.56 &7.53 &7.57 &8.05 &8.12 &8.08 &8.11 &8.07 &8.07 &8.11$^a$&7.53 &8.45 \\
|
||||
&$^1A_1 (\mathrm{R};n \rightarrow 3p)$ &8.23 &8.16 &7.47 &7.52 &8.18 &8.21 &8.17 &8.21 &8.18 &8.16 &8.21$^a$&7.47 &8.61 \\
|
||||
&$^1A_2 (\mathrm{R};n \rightarrow 3p)$ &8.67 &8.04 &7.99 &8.04 &8.68 &8.65 &8.63 &8.66 &8.64 &8.61 &8.66$^a$&7.99 &9.02 \\
|
||||
&$^1B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)$ &9.22 &9.38 &9.17 &9.32 &9.08 &9.28 &9.20 &9.20 &9.19 &9.17 &9.18$^a$&9.17 &9.17 \\
|
||||
&$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &9.43 &9.08 &9.46 &9.54 & &9.67 &9.51 &9.51 &9.48 &9.49 &9.44$^a$&9.46 &9.05 \\
|
||||
&$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &3.58 &3.58 &3.46 &3.59 &3.54 &3.56 & & &3.57 &3.56 &3.57$^a$&3.46 &3.48 \\
|
||||
&$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.06 &6.27 &6.20 &6.30 &5.89 &5.97 & & &6.05 &6.05 &6.06$^a$&6.20 &5.71 \\
|
||||
&$^3B_2 (\mathrm{R};n \rightarrow 3s)$ &7.06 &6.66 &6.39 &6.44 &7.07 &7.08 & & &7.03 &7.02 &7.07$^a$&6.39 &7.44 \\
|
||||
&$^3B_2 (\mathrm{R};n \rightarrow 3p)$ &7.94 &7.52 &7.41 &7.45 &7.98 &7.94 & & &7.92 &7.90 &7.94$^a$&7.41 &8.23 \\
|
||||
&$^3A_1 (\mathrm{R};n \rightarrow 3p)$ &8.10 &7.68 &7.40 &7.44 &8.15 &8.09 & & &8.08 &8.06 &8.11$^a$&7.40 &8.46 \\
|
||||
&$^3B_1 (\mathrm{R};n \rightarrow 3d)$ &8.42 &8.57 &8.39 &8.52 &8.36 &8.43 & & &8.41 &8.40 &8.41$^a$&8.39 &8.32 \\
|
||||
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &2.80 &2.90 &2.71 &2.97 &2.81 &2.93 &2.86 &2.86 &2.84 &2.82 &2.84$^a$&2.71 &2.77 \\
|
||||
Formamide &$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.65 &5.58 &5.45 &5.69 &5.72 &5.69 &5.66 &5.67 &5.66 &5.63$^b$& &5.45 &5.75 \\
|
||||
&$^1A' (\mathrm{R};n \rightarrow 3s)$ &6.77 &6.82$^d$&6.26$^d$&6.31$^d$&6.94 &6.99 &6.83 &6.83 &6.74 &6.74 & &6.26$^d$&7.20 \\
|
||||
&$^1A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.63 &6.84$^d$&7.39$^d$&7.55$^d$& &7.55$^d$&7.44 &7.68$^d$&7.62$^d$&7.61$^b$& &7.39$^d$&7.80$^d$\\
|
||||
&$^1A' (\mathrm{R};n \rightarrow 3p)$ &7.38 &6.89$^d$&6.83$^d$&6.89$^d$& &7.78$^d$&7.65 &7.46$^d$&7.40$^d$&7.38$^b$& &6.83$^d$&8.12$^d$\\
|
||||
&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &5.38 &5.31 &5.15 &5.36 &5.29 &5.36 & & &5.38 &5.35$^b$& &5.15 &5.42 \\
|
||||
&$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.81 &6.07 &5.88 &5.99 &5.74 &5.77 & & &5.82 &5.80$^b$& &5.88 &5.63 \\
|
||||
Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &7.84 &7.98 &7.97 &7.96 &7.91 &7.91 &7.84 &7.85 &7.84 &7.83 &7.84 &7.97 &7.79 \\
|
||||
Hydrogen sulfide &$^1A_2 (\mathrm{R};n \rightarrow 4p)$ &6.18 &6.38 &6.37 &6.35 &6.23 &6.25 &6.25 &6.23 &6.19 &6.18 &6.18 &6.37 &6.05 \\
|
||||
&$^1B_1 (\mathrm{R};n \rightarrow 4s)$ &6.24 &6.33 &6.34 &6.30 &6.31 &6.29 &6.29 &6.28 &6.24 &6.24 &6.24 &6.34 &6.18 \\
|
||||
&$^3A_2 (\mathrm{R};n \rightarrow 4p)$ &5.81 &5.94 &5.91 &5.91 &5.96 &5.85 & & &5.82 &5.81 &5.81 &5.91 &5.67 \\
|
||||
&$^3B_1 (\mathrm{R};n \rightarrow 4s)$ &5.88 &5.99 &5.96 &5.94 &5.98 &5.92 & & &5.88 &5.88 &5.88 &5.96 &5.81 \\
|
||||
Ketene &$^1A_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &3.86 &4.18 &4.11 &4.17 &3.84 &3.97 &3.92 &3.90 &3.88 &3.87 & &4.11 &3.67 \\
|
||||
&$^1B_1 (\mathrm{R};n \rightarrow 3s)$ &6.01 &6.09 &6.03 &5.94 &6.08 &6.09 &5.99 &5.99 &5.96 &5.99 & &6.03 &5.87 \\
|
||||
&$^1A_2 (\mathrm{R};\pi \rightarrow 3p)$ &7.18 &7.25 &7.18 &7.09 &7.29 &7.29 &7.19 &7.20 &7.16 &7.20 & &7.18 &7.07 \\
|
||||
&$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &3.77 &4.00 &3.92 &3.98 &3.82 &3.83 & & &3.78 &3.78 & &3.92 &3.56 \\
|
||||
&$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.61 &5.79 &5.67 &5.72 &5.53 &5.55 & & &5.61 &5.60 & &5.67 &5.39 \\
|
||||
&$^3B_1 (\mathrm{R};n \rightarrow 3s)$ &5.79 &5.94 &5.85 &5.77 &5.91 &5.89 & & &5.76 &5.80 & &5.85 &5.67 \\
|
||||
&$^3A_2 (\mathrm{R};\pi \rightarrow 3p)$ &7.12 &7.24 &7.15 &7.06 &7.32 &7.25 & & &7.12 &7.17 & &7.15 &7.03 \\
|
||||
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pi^\star)$ &1.00 &1.28 &1.20 &1.26 &1.03 &1.13 &1.06 &1.03 &1.00 &1.00 & &1.19 &0.67 \\
|
||||
Methanimine &$^1A^{\prime\prime}(\mathrm{V}; n \rightarrow \pi^\star)$ &5.23 &5.38 &5.29 &5.32 &5.20 &5.28 &5.20 &5.22 &5.20 &5.19 &5.20$^a$&5.29 &5.05 \\
|
||||
&$^3A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)$ &4.65 &4.71 &4.61 &4.65 &4.62 &4.63 & & &4.61 &4.61 &4.61$^a$&4.61 &4.44 \\
|
||||
Nitrosomethane&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.96 &2.03 &1.88 &1.98 &1.80 &1.98 &1.96 &1.96 &1.96 &1.95 & &1.88 &1.72 \\
|
||||
&$^1A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)$ &4.72 & & & & & & &6.02 &5.76 &5.29 & & &3.00 \\
|
||||
&$^1A' (\mathrm{R};n \rightarrow 3s/3p)$ &6.40 &5.89 &5.86 &5.84 &6.51 &6.43 &6.33 &6.38 &6.31 &6.30 & &5.86 &6.48 \\
|
||||
&$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$ &1.16 &1.18 &1.03 &1.12 &0.99 &1.11 & & &1.14 &1.13 & &1.03 &0.84 \\
|
||||
&$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$ &5.60 &5.89 &5.75 &5.74 &5.04 &5.43 & & &5.51 &5.51$^b$& &5.75 &5.04 \\
|
||||
&$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &1.67 &1.73 &1.55 &1.68 &1.49 &1.68 &1.67 &1.67 &1.69 &1.66 & &1.55 &1.40 \\
|
||||
Streptocyanine &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ &7.13 &6.99 &7.00 &7.20 &6.76 &7.24 &7.12 &7.16 &7.13 &7.11 & &7.00 &7.16 \\
|
||||
& $^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ & 5.47 &5.61 &5.55 &5.60 &5.40 &5.45 & & &5.48 &5.47 & &5.55 &5.33 \\
|
||||
Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &2.22 &2.30 &2.24 &2.34 &2.17 &2.29 &2.22 &2.24 &2.23 &2.21 &2.22$^a$&2.24 &2.05 \\
|
||||
&$^1B_2 (\mathrm{R};n \rightarrow 4s)$ &5.96 &5.87 &5.80 &5.82 &5.92 &5.97 &5.90 &5.94 &5.91 &5.89 &5.91$^a$&5.80 &5.94 \\
|
||||
&$^1A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ &6.38 &6.65 &6.57 &6.71 &6.48 &6.63 &6.50 &6.51 &6.48 &6.47 &6.38$^a$&6.57 &5.98 \\
|
||||
&$^3A_2 (\mathrm{V};n \rightarrow \pi^\star)$ &1.94 &1.94 &1.86 &1.94 &1.91 &1.95 & & &1.94 &1.93 &1.93$^a$&1.86 &1.77 \\
|
||||
&$^3A_1 (\mathrm{V};\pi \rightarrow \pi^\star)$ & 3.43 &3.49 &3.45 &3.48 &3.18 &3.28 & & &3.38 &3.38 &3.39$^a$&3.45 &3.07 \\
|
||||
&$^3B_2 (\mathrm{R};n \rightarrow 4s)$ &5.72 &5.78 &5.62 &5.64 &5.71 &5.76 & & &5.72 &5.71 &5.73$^a$&5.62 &5.71 \\
|
||||
&$^1A_2 [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$ &1.95 &2.00 &1.92 &2.09 &1.92 &2.05 &1.97 &1.98 &1.97 &1.98 &1.96$^a$&1.92 &1.80 \\
|
||||
Water & $^1B_1 (\mathrm{R}; n \rightarrow 3s)$ &7.62 &7.17 &7.18 &7.23 &7.56 &7.60 &7.60 &7.61 &7.65 &7.65 &7.62 &7.18 &7.84 \\
|
||||
& $^1A_2 (\mathrm{R}; n \rightarrow 3p)$ &9.41 &8.92 &8.84 &8.89 &9.37 &9.36 &9.38 &9.38 &9.43 &9.42 &9.40 &8.84 &9.63 \\
|
||||
& $^1A_1 (\mathrm{R}; n \rightarrow 3s)$ &9.99 &9.52 &9.52 &9.58 &9.92 &9.96 &9.96 &9.97 &10.00 &9.98 &9.98 &9.52 &10.22 \\
|
||||
& $^3B_1 (\mathrm{R}; n \rightarrow 3s)$ &7.25 &6.92 &6.86 &6.91 &7.24 &7.20 & & &7.28 &7.28 &7.24 &6.86 &7.41 \\
|
||||
& $^3A_2 (\mathrm{R}; n \rightarrow 3p)$ &9.24 &8.91 &8.72 &8.77 &9.21 &9.20 & & &9.26 &9.25 &9.23 &8.72 &9.43 \\
|
||||
& $^3A_1 (\mathrm{R}; n \rightarrow 3s)$ &9.54 &9.30 &9.15 &9.20 &9.51 &9.49 & & &9.56 &9.54 &9.53 &9.15 &9.70 \\
|
||||
\end{tabular}
|
||||
277
docs/other-examples/FCI2-Si.tex
Normal file
277
docs/other-examples/FCI2-Si.tex
Normal file
|
|
@ -0,0 +1,277 @@
|
|||
\newcommand{\TDDFT}{TD-DFT}
|
||||
\newcommand{\CASSCF}{CASSCF}
|
||||
\newcommand{\CASPT}{CASPT2}
|
||||
\newcommand{\ADC}[1]{ADC(#1)}
|
||||
\newcommand{\AD}{ADC(2)}
|
||||
\newcommand{\CCD}{CC2}
|
||||
\newcommand{\CCT}{CC3}
|
||||
\newcommand{\STEOM}{STEOM-CCSD}
|
||||
\newcommand{\AT}{ADC(3)}
|
||||
\newcommand{\CC}[1]{CC#1}
|
||||
\newcommand{\CCSD}{CCSD}
|
||||
\newcommand{\EOMCCSD}{EOM-CCSD}
|
||||
\newcommand{\CCSDT}{CCSDT}
|
||||
\newcommand{\CCSDTQ}{CCSDTQ}
|
||||
\newcommand{\CI}{CI}
|
||||
\newcommand{\sCI}{sCI}
|
||||
\newcommand{\exCI}{exFCI}
|
||||
\newcommand{\FCI}{FCI}
|
||||
|
||||
\newcommand{\Pop}{6-31+G(d)}
|
||||
\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ}
|
||||
\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ}
|
||||
\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ}
|
||||
\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ}
|
||||
\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ}
|
||||
\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ}
|
||||
\newcommand{\AVFZ}{\emph{aug}-cc-pV5Z}
|
||||
\newcommand{\DAVFZ}{d-\emph{aug}-cc-pV5Z}
|
||||
|
||||
\newcommand{\pis}{\pi^\star}
|
||||
\newcommand{\Ryd}{\mathrm{R}}
|
||||
\newcommand{\Val}{\mathrm{V}}
|
||||
\newcommand{\Fl}{\mathrm{F}}
|
||||
\newcommand{\ra}{\rightarrow}
|
||||
|
||||
\begin{tabular}
|
||||
& & \multicolumn{9}{c}{aug-cc-pVTZ}\\
|
||||
Compound & State & TBE(FC) & CIS(D) & CC2 & CCSD & STEOM-CCSD & CCSDR(3) &CCSDT-3& CC3& ADC(2) \\
|
||||
Acetone &$^1A_2 (\Val; n \ra \pis)$ & 4.47 &4.51 &4.55 &4.54& 4.40 &4.48 &4.49 &4.48 &4.37 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.46 &5.91 &5.91 &6.59& 6.62 &6.46 &6.50 &6.43 &5.87 \\
|
||||
&$^1A_2 (\mathrm{R}; n \ra 3p)$ & 7.47 &6.83 &6.84 &7.57& &7.47 &7.51 &7.45 &6.81 \\
|
||||
&$^1A_1 (\mathrm{R}; n \ra 3p)$ & 7.51 &7.04 &6.89 &7.63& 7.68 &7.52 &7.55 &7.48 &6.85 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3p)$ & 7.62 &6.93 &7.02 &7.72& &7.61 &7.65 &7.59 &6.99 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 4.13 &4.15 &4.16 &4.15& 4.05 & & &4.15 &4.00 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 6.25 &6.50 &6.50 &6.19& 6.05 & & &6.28 &6.37 \\
|
||||
Acrolein &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.78 &3.89 &3.85 &3.91& 3.85 &3.80 &3.78 &3.74 &3.68 \\
|
||||
&$^1A^\prime (\Val; \pi \ra \pis)$ & 6.69 &6.88 &6.80 &6.87& &6.69 &6.71 &6.65 &6.74 \\
|
||||
&$^1A^{\prime\prime} (\Val; n \ra \pis)$ & \emph{6.72} &7.76 &6.68 &7.27& 6.98 &6.94 &6.89 &6.75 &6.59 \\
|
||||
&$^1A^\prime (\mathrm{R}; n \ra 3s)$ & 7.08 &6.92 &6.40 &7.24& 7.25 &7.12 &7.15 &7.07 &6.35 \\
|
||||
&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.51 &3.56 &3.49 &3.55& 3.48 & & &3.46 &3.33 \\
|
||||
&$^3A^\prime (\Val; \pi \ra \pis)$ & 3.94 &4.14 &4.06 &3.88& 3.72 & & &3.94 &4.05 \\
|
||||
&$^3A^\prime (\Val; \pi \ra \pis)$ & 6.18 &6.42 &6.37 &6.14& 6.00 & & &6.19 &6.31 \\
|
||||
&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & \emph{6.54} & &6.55 &7.09& & & &6.61 &6.47 \\
|
||||
Benzene &$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.06 &5.32 &5.26 &5.20& 5.01 &5.14 &5.11 &5.09 &5.27 \\
|
||||
&$^1B_{1u} (\Val; \pi \ra \pis)$ & 6.45 &6.61 &6.48 &6.50& 6.51 &6.47 &6.45 &6.44 &6.45 \\
|
||||
&$^1E_{1g} (\mathrm{R}; \pi \ra 3s)$ & 6.52 &6.57 &6.47 &6.58& 6.65 &6.54 &6.54 &6.52 &6.52 \\
|
||||
&$^1A_{2u} (\mathrm{R}; \pi \ra 3p)$ & 7.08 &7.08 &7.00 &7.12& 7.17 &7.10 &7.09 &7.08 &7.06 \\
|
||||
&$^1E_{2u} (\mathrm{R}; \pi \ra 3p)$ & 7.15 &7.14 &7.06 &7.20& &7.17 &7.16 &7.15 &7.12 \\
|
||||
&$^3B_{1u} (\Val; \pi \ra \pis)$ & 4.16 &4.47 &4.37 &4.00& & & &4.18 &4.37 \\
|
||||
&$^3E_{1u}(\Val; \pi \ra \pis)$ & 4.85 &5.12 &5.08 &4.93& 4.88 & & &4.86 &5.07 \\
|
||||
&$^3B_{2u} (\Val; \pi \ra \pis)$ & 5.81 &5.95 &5.89 &5.77& 5.78 & & &5.81 &5.87 \\
|
||||
Butadiene &$^1B_u (\Val; \pi \ra \pis)$ & 6.22 &6.24 &6.16 &6.35& 6.33 &6.21 &6.24 &6.22 &6.12 \\
|
||||
&$^1B_g (\mathrm{R}; \pi \ra 3s)$ & 6.33 &6.34 &6.26 &6.40& 6.38 &6.33 &6.34 &6.33 &6.31 \\
|
||||
&$^1A_g (\Val; \pi \ra \pis)$ & 6.50 &7.35 &7.09 &7.12& &6.86 &6.76 &6.67 &7.14 \\
|
||||
&$^1A_u (\mathrm{R}; \pi \ra 3p)$ & 6.64 &6.65 &6.57 &6.71& 6.69 &6.65 &6.66 &6.64 &6.63 \\
|
||||
&$^1A_u (\mathrm{R}; \pi \ra 3p)$ & 6.80 &6.78 &6.70 &6.87& 6.92 &6.80 &6.81 &6.80 &6.76 \\
|
||||
&$^1B_u (\mathrm{R}; \pi \ra 3p)$ & 7.68 &7.71 &7.63 &7.76& 7.76 &7.68 & &7.68 &7.48 \\
|
||||
&$^3B_u (\Val; \pi \ra \pis)$ & 3.36 &3.55 &3.45 &3.29& 3.17 & & &3.36 &3.46 \\
|
||||
&$^3A_g (\Val; \pi \ra \pis)$ & 5.20 &5.33 &5.30 &5.17& 5.03 & & &5.20 &5.27 \\
|
||||
&$^3B_g (\mathrm{R}; \pi \ra 3s)$ & 6.29 &6.31 &6.21 &6.33& 6.42 & & &6.28 &6.27 \\
|
||||
Cyanoacetylene &$^1\Sigma^- (\Val; \pi \ra \pis)$ & 5.80 &6.14 &6.03 &5.88& 5.87 &5.84 &5.81 &5.80 &5.99 \\
|
||||
&$^1\Delta (\Val; \pi \ra \pis)$ & 6.07 &6.41 &6.30 &6.15& 6.20 &6.11 &6.09 &6.08 &6.25 \\
|
||||
&$^3\Sigma^+ (\Val; \pi \ra \pis)$ & 4.44 &4.89 &4.80 &4.38& 4.35 & & &4.45 &4.77 \\
|
||||
&$^3\Delta (\Val; \pi \ra \pis)$ & 5.21 &5.60 &5.50 &5.24& 5.22 & & &5.22 &5.46 \\
|
||||
&$^1A^{\prime\prime} [\mathrm{F}] (\Val; \pi \ra \pis)$ & 3.54 &3.83 &3.79 &3.58& 3.52 &3.58 &3.54 &3.54 &3.63 \\
|
||||
Cyanoformaldehyde &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.81 &3.98 &3.97 &3.94& 3.80 &3.87 &3.86 &3.83 &3.83 \\
|
||||
&$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 6.46 &7.10 &6.74 &6.67& 6.56 &6.50 &6.47 &6.42 &6.73 \\
|
||||
&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.44 &3.54 &3.51 &3.49& 3.42 & & &3.46 &3.37 \\
|
||||
&$^3A^\prime (\Val; \pi \ra \pis)$ & 5.01 &5.43 &5.34 &4.97& 4.89 & & &5.01 &5.27 \\
|
||||
Cyanogen & $^1\Sigma_u^- (\Val; \pi \ra \pis)$ & 6.39 &6.85 &6.72 &6.50& 6.46 &6.44 &6.40 &6.39 &6.67 \\
|
||||
& $^1\Delta_u (\Val; \pi \ra \pis)$ & 6.66 &7.15 &7.02 &6.78& 6.80 &6.72 &6.68 &6.66 &6.95 \\
|
||||
& $^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & 4.91 &5.44 &5.35 &4.84& 4.81 & & &4.90 &5.31 \\
|
||||
& $^1\Sigma_u^- [\mathrm{F}] (\Val; \pi \ra \pis)$ & 5.05 &5.61 &5.48 &5.13& 5.07 &5.14 &5.06 &5.06 &5.39 \\
|
||||
Cyclopentadiene &$^1B_2 (\Val; \pi \ra \pis)$ & 5.56 &5.62 &5.52 &5.67& 5.59 &5.53 &5.56 &5.54 &5.49 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 5.78 &5.75 &5.66 &5.83& 5.80 &5.78 &5.78 &5.77 &5.71 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.41 &6.33 &6.26 &6.45& 6.44 &6.41 &6.41 &6.40 &6.31 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 6.46 &6.37 &6.30 &6.50& 6.60 &6.46 &6.46 &6.45 &6.35 \\
|
||||
&$^1B_2 (\mathrm{R}; \pi \ra 3p)$ & 6.56 &6.50 &6.42 &6.61& 6.65 &6.57 &6.56 &6.56 &6.48 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & \emph{6.52} &7.63 &6.86 &6.96& &6.71 &6.66 &6.57 &6.91 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 3.31 &3.52 &3.42 &3.24& 3.11 & & &3.32 &3.42 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 5.11 &5.30 &5.36 &5.09& 4.79 & & &5.12 &5.23 \\
|
||||
&$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & 5.73 &5.73 &5.62 &5.78& 5.86 & & &5.73 &5.67 \\
|
||||
&$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.36 &6.31 &6.22 &6.40& 6.47 & & &6.36 &6.27 \\
|
||||
Cyclopropenone &$^1B_1 (\Val; n \ra \pis)$ & 4.26 &4.27 &4.01 &4.53& 4.18 &4.28 &4.31 &4.21 &3.88 \\
|
||||
&$^1A_2 (\Val; n \ra \pis)$ & 5.55 &5.65 &5.65 &5.40& &5.59 &5.59 &5.57 &5.47 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.34 &6.32 &5.84 &6.44& 6.36 &6.35 &6.38 &6.32 &5.79 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis$) & 6.54 &6.60 &6.46 &6.82& &6.59 &6.61 &6.54 &6.33 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3p)$ & 6.98 &6.48 &6.56 &7.09& 7.07 &6.98 & &6.96 &6.43 \\
|
||||
&$^1A_1 (\mathrm{R}; n \ra 3p)$ & 7.02 &6.54 &6.47 &7.12& &7.02 &7.06 &7.00 &6.41 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 8.28 &8.22 &8.28 &8.35& 8.19 &8.29 & &8.28 &8.10 \\
|
||||
&$^3B_1 (\Val; n \ra \pis)$ & 3.93 &4.15 &3.73 &4.18& 4.13 & & &3.91 &3.62 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.88 &5.26 &4.99 &4.91& 4.88 & & &4.89 &4.90 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 5.35 &5.96 &5.45 &5.40& 5.01 & & &5.37 &5.28 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 6.79 &6.97 &7.02 &6.76& 6.39 & & &6.83 &6.84 \\
|
||||
Cyclopropenethione &$^1A_2 (\Val; n \ra \pis)$ & 3.41 &3.45 &3.53 &3.51& 3.34 &3.43 &3.46 &3.43 &3.38 \\
|
||||
&$^1B_1 (\Val; n \ra \pis)$ & 3.45 &3.56 &3.50 &3.84& &3.51 &3.56 &3.43 &3.37 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & 4.60 &5.06 &4.91 &4.98& &4.69 &4.73 &4.64 &4.72 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3s)$ & 5.34 &5.24 &5.22 &5.41& 5.45 &5.34 &5.38 &5.34 &5.17 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 5.46 &5.47 &5.59 &5.55& &5.48 &5.52 &5.49 &5.36 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3p)$ & 5.92 &5.93 &5.82 &6.03& 6.05 &5.93 &5.97 &5.93 &5.77 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 3.28 &3.34 &3.37 &3.34& 3.23 & & &3.30 &3.23 \\
|
||||
&$^3B_1 (\Val; n \ra \pis)$ & 3.32 &3.55 &3.38 &3.69& 3.55 & & &3.31 &3.26 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.01 &4.62 &4.24 &4.16& 4.05 & & &4.02 &4.12 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 4.01 &4.12 &4.16 &3.97& 3.87 & & &4.03 &4.04 \\
|
||||
Diacetylene &$^1\Sigma_u^- (\Val; \pi \ra \pis)$ & 5.33 &5.62 &5.51 &5.41& 5.37 &5.37 &5.35 &5.34 &5.49 \\
|
||||
&$^1\Delta_u (\Val; \pi \ra \pis)$ & 5.61 &5.86 &5.76 &5.67& 5.64 &5.64 &5.62 &5.61 &5.72 \\
|
||||
&$^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & 4.10 &4.48 &4.39 &4.01& 4.05 & & &4.08 &4.37 \\
|
||||
&$^3\Delta_u (\Val; \pi \ra \pis)$ & 4.78 &5.14 &5.03 &4.82& 4.87 & & &4.80 &5.01 \\
|
||||
Furan &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.09 &6.16 &6.06 &6.17& 6.15 &6.10 &6.09 &6.08 &6.12 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & 6.37 &6.59 &6.45 &6.51& 6.45 &6.38 &6.37 &6.34 &6.47 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 6.56 &7.01 &6.77 &6.85& &6.68 &6.65 &6.58 &6.76 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.64 &6.67 &6.59 &6.71& 6.70 &6.65 &6.64 &6.63 &6.64 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 6.81 &6.84 &6.75 &6.89& 6.93 &6.82 &6.81 &6.80 &6.82 \\
|
||||
&$^1B_2 (\mathrm{R}; \pi \ra 3p)$ & 7.24 &7.34 &7.25 &7.32& 7.35 &7.25 & &7.23 &7.29 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.20 &4.51 &4.43 &4.15& 4.17 & & &4.22 &4.41 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 5.46 &5.69 &5.66 &5.47& 5.61 & & &5.48 &5.59 \\
|
||||
&$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.02 &6.13 &6.01 &6.11& 6.20 & & &6.02 &6.08 \\
|
||||
&$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.59 &6.64 &6.55 &6.66& 6.73 & & &6.59 &6.61 \\
|
||||
Glyoxal &$^1A_u (\Val; n \ra \pis)$ & 2.88 &3.01 &2.91 &3.01& 2.86 &2.92 &2.91 &2.88 &2.83 \\
|
||||
&$^1B_g (\Val; n \ra \pis)$ & 4.24 &4.46 &4.44 &4.42& 4.32 &4.32 &4.30 &4.27 &4.27 \\
|
||||
&$^1A_g (\Val; n,n \ra \pis,\pis)$ & 5.61 & & & & & &7.26 &6.76 & \\
|
||||
&$^1B_g (\Val; n \ra \pis)$ & 6.57 &7.01 &6.51 &7.12& &6.75 &6.73 &6.58 &6.50 \\
|
||||
&$^1B_u (\mathrm{R}; n \ra 3p)$ & 7.71 &7.25 &7.16 &7.84& 7.94 &7.71 &7.74 &7.67 &7.18 \\
|
||||
&$^3A_u (\Val; n \ra \pis)$ & 2.49 &2.59 &2.47 &2.56& 2.44 & & &2.49 &2.39 \\
|
||||
&$^3B_g (\Val; n \ra \pis)$ & 3.89 &4.00 &3.96 &3.96& 3.88 & & &3.90 &3.82 \\
|
||||
&$^3B_u (\Val; \pi \ra \pis)$ & 5.15 &5.47 &5.42 &5.10& 4.92 & & &5.17 &5.33 \\
|
||||
&$^3A_g (\Val; \pi \ra \pis)$ & 6.30 &6.54 &6.56 &6.23& 6.13 & & &6.30 &6.45 \\
|
||||
Imidazole &$^1A^{\prime\prime} (\mathrm{R}; \pi \ra 3s)$ & 5.71 &5.81 &5.69 &5.80& 5.91 &5.73 &5.72 &5.71 &5.75 \\
|
||||
&$^1A^\prime (\Val; \pi \ra \pis)$ & 6.41 &6.73 &6.51 &6.59& 6.76 &6.47 &6.46 &6.41 &6.50 \\
|
||||
&$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 6.50 &6.52 &6.47 &6.58& 6.66 &6.53 &6.51 &6.50 &6.51 \\
|
||||
&$^1A^\prime (\mathrm{R}; \pi \ra 3p)$ & \emph{6.83} &7.40 &6.41 &7.02& 6.92 &6.93 &6.91 &6.87 & \\
|
||||
&$^3A^\prime (\Val; \pi \ra \pis)$ & 4.73 &5.04 &4.94 &4.68& 4.66 & & &4.75 &4.92 \\
|
||||
&$^3A^{\prime\prime} (\mathrm{R}; \pi \ra 3s)$ & 5.66 &5.80 &5.66 &5.77& 5.87 & & &5.67 &5.72 \\
|
||||
&$^3A^\prime (\Val; \pi \ra \pis)$ & 5.74 &6.06 &5.94 &5.77& 5.60 & & &5.74 &5.93 \\
|
||||
&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 6.31 &6.47 &6.36 &6.40& 6.28 & & &6.33 &6.31 \\
|
||||
Isobutene &$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 6.46 &6.46 &6.37 &6.54& 6.59 &6.46 &6.47 &6.45 &6.43 \\
|
||||
&$^1A_1 (\mathrm{R}; \pi \ra 3p)$ & 7.01 &7.01 &6.95 &7.09& 7.11 &7.00 &7.01 &7.00 &6.97 \\
|
||||
&$^3A_1 (\Val; (\pi \ra \pis)$ & 4.53 &4.68 &4.62 &4.48& 4.22 & & &4.53 &4.62 \\
|
||||
Methylenecyclopropene& $^1B_2 (\Val; \pi \ra \pis)$ & 4.28 &4.72 &4.51 &4.58& 4.76 &4.35 &4.38 &4.31 &4.46 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 5.44 &5.43 &5.35 &5.48& 5.45 &5.44 &5.45 &5.44 &5.38 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 5.96 &5.94 &5.85 &6.00& 6.01 &5.96 &5.97 &5.95 &5.87 \\
|
||||
&$^1A_1(\Val; \pi \ra \pis)$ & \emph{6.12} &6.14 &6.09 &6.18& 6.21 &6.12 &6.14 &6.13 &6.09 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 3.49 &3.94 &3.64 &3.57& 3.67 & & &3.50 &3.61 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 4.74 &4.86 &4.81 &4.69& 4.78 & & &4.74 &4.80 \\
|
||||
Propynal & $^1A^{\prime\prime} (\Val; n \ra \pis)$ & 3.80 &3.95 &3.96 &3.84& 3.82 &3.86 &3.85 &3.82 &3.78 \\
|
||||
&$^1A^{\prime\prime} (\Val; \pi \ra \pis)$ & 5.54 &5.95 &5.71 &5.69& 5.72 &5.57 &5.55 &5.51 &5.73 \\
|
||||
&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.47 &3.55 &3.53 &3.53& 3.40 & & &3.49 &3.38 \\
|
||||
&$^3A^\prime (\Val; \pi \ra \pis)$ & 4.47 &4.81 &4.71 &4.40& 4.38 & & &4.43 &4.67 \\
|
||||
Pyrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 4.15 &4.37 &4.14 &4.32& 4.10 &4.21 &4.20 &4.14 &4.17 \\
|
||||
&$^1A_{u} (\Val; n \ra \pis)$ & 4.98 &4.91 &4.86 &5.23& 5.04 &5.04 &5.06 &4.97 &4.88 \\
|
||||
&$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.02 &5.26 &5.14 &5.15& 4.83 &5.09 &5.06 &5.03 &5.17 \\
|
||||
&$^1B_{2g} (\Val; n \ra \pis)$ & 5.71 &6.22 &5.86 &6.00& 5.71 &5.84 &5.80 &5.71 &5.87 \\
|
||||
&$^1A_{g} (\mathrm{R}; n \ra 3s)$ & 6.65 &6.20 &6.20 &6.83& 6.86 &6.71 &6.74 &6.66 &6.30 \\
|
||||
&$^1B_{1g} (\Val; n \ra \pis)$ & 6.74 &7.31 &6.67 &7.14& 7.33 &6.85 &6.87 &6.73 &6.67 \\
|
||||
&$^1B_{1u} (\Val; \pi \ra \pis)$ & 6.88 &7.13 &6.89 &6.96& &6.90 &6.88 &6.86 &6.88 \\
|
||||
&$^1B_{1g} (\mathrm{R}; \pi \ra 3s)$ & 7.21 &7.31 &7.21 &7.26& &7.22 &7.21 &7.20 &7.27 \\
|
||||
&$^1B_{2u} (\mathrm{R}; n \ra 3p)$ & 7.24 &7.30 &6.74 &7.44& 7.49 &7.31 &7.35 &7.25 & \\
|
||||
&$^1B_{1u} (\mathrm{R}; n \ra 3p)$ & 7.44 &7.19 &7.03 &7.60& &7.50 &7.52 &7.45 & \\
|
||||
&$^1B_{1u} (\Val; \pi \ra \pis)$ & \emph{7.98} &7.85 &7.87 &8.20& &7.98 &8.02 &7.94 & \\
|
||||
&$^3B_{3u} (\Val; n \ra \pis)$ & 3.59 &3.84 &3.60 &3.70& 3.48 & & &3.59 &3.62 \\
|
||||
&$^3B_{1u} (\Val; \pi \ra \pis)$ & 4.35 &4.76 &4.60 &4.19& 3.93 & & &4.39 &4.57 \\
|
||||
&$^3B_{2u} (\Val; (\pi \ra \pis)$ & 4.39 &4.67 &4.57 &4.40& 4.32 & & &4.40 &4.59 \\
|
||||
&$^3A_{u} (\Val; n \ra \pis)$ & 4.93 &4.93 &4.82 &5.16& 4.97 & & &4.93 &4.84 \\
|
||||
&$^3B_{2g} (\Val; n \ra \pis)$ & 5.08 &5.41 &5.17 &5.21& 4.89 & & &5.08 & \\
|
||||
&$^3B_{1u} (\Val; \pi \ra \pis)$ & 5.28 &5.59 &5.59 &5.35& 5.21 & & &5.29 & \\
|
||||
Pyridazine &$^1B_1 (\Val; n \ra \pis)$ & 3.83 &4.12 &3.78 &4.03& 3.76 &3.91 &3.89 &3.83 &3.79 \\
|
||||
&$^1A_2 (\Val; n \ra \pis)$ & 4.37 &4.84 &4.26 &4.65& 4.44 &4.46 &4.47 &4.37 &4.27 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 5.26 &5.51 &5.43 &5.43& &5.36 &5.32 &5.29 &5.44 \\
|
||||
&$^1A_2 (\Val; n \ra \pis)$ & 5.72 &5.62 &5.79 &6.01& 5.76 &5.84 &5.82 &5.74 &5.81 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.17 &5.83 &5.59 &6.42& 6.45 &6.27 &6.31 &6.17 &5.69 \\
|
||||
&$^1B_1 (\Val; n \ra \pis)$ & 6.37 &6.39 &6.33 &6.67& 6.47 &6.46 &6.47 &6.37 &6.35 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & 6.75 & &6.86 &6.88& &6.81 &6.77 &6.74 &6.85 \\
|
||||
&$^3B_1 (\Val; n \ra \pis)$ & 3.19 &3.50 &3.18 &3.30& 3.06 & & &3.19 &3.19 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 4.11 &4.64 &4.01 &4.31& 4.13 & & &4.11 &4.02 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & \emph{4.34} &4.75 &4.61 &4.17& 3.89 & & &4.38 &4.60 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 4.82 &5.18 &5.07 &4.86& 4.78 & & &4.83 &5.06 \\
|
||||
Pyridine &$^1B_1 (\Val; n \ra \pis)$ & 4.95 &5.22 &4.99 &5.17& 4.94 &5.04 &5.03 &4.96 &4.98 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & 5.14 &5.40 &5.32 &5.29& 5.03 &5.23 &5.20 &5.17 &5.33 \\
|
||||
&$^1A_2 (\Val; n \ra \pis)$ & 5.40 &5.33 &5.28 &5.64& 5.45 &5.46 &5.48 &5.40 &5.27 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 6.62 &6.84 &6.24 &6.96& 6.98 &6.67 &6.65 &6.63 &6.31 \\
|
||||
&$^1A_1 (\mathrm{R}; n \ra 3s)$ & 6.76 &6.38 &6.68 &6.71& &6.83 &6.86 &6.76 &6.65 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.82 &6.88 &6.79 &6.87& 6.94 &6.83 &6.83 &6.81 &6.83 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & \emph{7.40} &7.56 &7.37 &7.55& &7.40 & &7.38 &6.87 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 7.38 &7.42 &7.34 &7.43& 7.49 &7.40 &7.40 &7.38 &7.38 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 7.39 &7.56 &7.45 &7.59& &7.44 &7.47 &7.39 &7.48 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 4.30 &4.66 &4.53 &4.15& 3.93 & & &4.33 &4.53 \\
|
||||
&$^3B_1 (\Val; n \ra \pis)$ & 4.46 &4.72 &4.48 &4.59& 4.41 & & &4.46 &4.47 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.79 &5.08 &4.98 &4.83& 4.78 & & &4.79 &4.98 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 5.04 &5.33 &5.29 &5.11& 5.03 & & &5.05 &5.28 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 5.36 &5.36 &5.24 &5.58& 5.39 & & &5.35 &5.23 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 6.24 &6.40 &6.39 &6.26& 6.25 & & &6.25 &6.35 \\
|
||||
Pyrimidine &$^1B_1 (\Val; n \ra \pis)$ & 4.44 &4.57 &4.41 &4.66& 4.36 &4.51 &4.51 &4.44 &4.37 \\
|
||||
&$^1A_2 (\Val; n \ra \pis)$ & 4.85 &4.97 &4.77 &5.07& 4.81 &4.92 &4.94 &4.86 &4.73 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & 5.38 &5.58 &5.54 &5.53& 5.15 &5.47 &5.44 &5.41 &5.52 \\
|
||||
&$^1A_2 (\Val; n \ra \pis)$ & 5.92 &6.06 &5.96 &6.20& 5.91 &6.03 &6.02 &5.93 &5.93 \\
|
||||
&$^1B_1 (\Val; n \ra \pis)$ & 6.26 &7.22 &6.25 &6.54& 6.26 &6.34 &6.36 &6.26 &6.22 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.70 &6.23 &6.20 &6.88& 6.90 &6.77 &6.81 &6.72 &6.25 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 6.88 &7.07 &6.84 &6.97& &6.91 &6.89 &6.87 &6.83 \\
|
||||
&$^3B_1 (\Val; n \ra \pis)$ & 4.09 &4.31 &4.07 &4.25& 4.02 & & &4.10 &4.05 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & \emph{4.51} &4.91 &4.77 &4.39& 4.11 & & &4.55 &4.76 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 4.66 &5.01 &4.60 &4.83& 4.63 & & &4.66 &4.58 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.96 &5.23 &5.17 &4.99& 4.88 & & &4.96 &5.14 \\
|
||||
Pyrrole &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 5.24 &5.34 &5.23 &5.34& 5.36 &5.28 &5.26 &5.24 &5.30 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.00 &6.04 &5.91 &6.04& 6.08 &6.01 &6.00 &5.98 &5.94 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 6.00 &6.04 &5.96 &6.09& 6.15 &6.04 &6.03 &6.01 &6.03 \\
|
||||
&$^1B_2 (\Val; (\pi \ra \pis)$ & 6.26 &6.62 &6.30 &6.35& 6.44 &6.28 &6.27 &6.25 &6.35 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 6.30 &6.64 &6.47 &6.51& &6.39 &6.36 &6.32 &6.47 \\
|
||||
&$^1B_2 (\mathrm{R}; \pi \ra 3p)$ & 6.83 &7.00 &6.89 &6.93& &6.85 &6.85 &6.83 &6.91 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 4.51 &4.81 &4.72 &4.45& 4.15 & & &4.53 &4.71 \\
|
||||
&$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & 5.21 &5.33 &5.20 &5.30& 5.41 & & &5.21 &5.27 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 5.45 &5.70 &5.66 &5.49& 5.12 & & &5.46 &5.62 \\
|
||||
&$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 5.91 &6.01 &5.86 &5.97& 6.06 & & &5.92 &5.89 \\
|
||||
Tetrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 2.47 &2.67 &2.38 &2.64& 2.36 &2.54 &2.52 &2.46 &2.42 \\
|
||||
&$^1A_{u} (\Val; n \ra \pis)$ & 3.69 &3.93 &3.53 &3.96& 3.73 &3.77 &3.78 &3.67 &3.58 \\
|
||||
&$^1A_{g} (\Val; n,n \ra \pis, \pis)$ & \emph{4.61} & & & & & &6.77 &6.21 & \\
|
||||
&$^1B_{1g} (\Val; n \ra \pis)$ & 4.93 &5.58 &5.02 &5.26& 4.90 &5.09 &5.03 &4.91 &5.04 \\
|
||||
&$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.21 &5.40 &5.31 &5.37& 4.92 &5.31 &5.26 &5.23 &5.31 \\
|
||||
&$^1B_{2g} (\Val; n \ra \pis)$ & 5.45 &6.09 &5.64 &5.84& 5.49 &5.64 &5.57 &5.46 &5.68 \\
|
||||
&$^1A_{u} (\Val; n \ra \pis)$ & 5.53 &5.64 &5.56 &5.77& 5.50 &5.63 & &5.52 &5.59 \\
|
||||
&$^1B_{3g} (\Val; n,n \ra \pis, \pis)$ & \emph{6.15} & & & & & & &7.62 & \\
|
||||
&$^1B_{2g} (\Val; n \ra \pis)$ & 6.12 &6.08 &6.18 &6.66& &6.34 &6.32 &6.13 &6.21 \\
|
||||
&$^1B_{1g} (\Val; n \ra \pis)$ & 6.91 &6.39 &6.95 &7.32& &7.04 &7.05 &6.92 &6.97 \\
|
||||
&$^3B_{3u} (\Val; n \ra \pis)$ & 1.85 &2.13 &1.81 &1.96& 1.70 & & &1.85 &1.85 \\
|
||||
&$^3A_{u} (\Val; n \ra \pis)$ & 3.45 &4.00 &3.31 &3.66& 3.47 & & &3.44 &3.35 \\
|
||||
&$^3B_{1g} (\Val; n \ra \pis)$ & 4.20 &4.46 &4.27 &4.31& 3.96 & & &4.20 &4.27 \\
|
||||
&$^3B_{1u} (\Val; \pi \ra \pis)$ & \emph{4.49} &4.96 &4.81 &4.27& 3.90 & & &4.54 &4.80 \\
|
||||
&$^3B_{2u} (\Val; \pi \ra \pis)$ & 4.52 &4.87 &4.77 &4.53& 4.43 & & &4.52 &4.76 \\
|
||||
&$^3B_{2g} (\Val; n \ra \pis)$ & 5.04 &5.47 &5.15 &5.23& 4.91 & & &5.05 &5.16 \\
|
||||
&$^3A_{u} (\Val; n \ra \pis)$ & 5.11 &5.74 &5.13 &5.28& 5.04 & & &5.11 &5.16 \\
|
||||
&$^3B_{3g} (\Val; n,n \ra \pis, \pis)$ & \emph{5.51} & & & & & & &7.35 & \\
|
||||
&$^3B_{1u} (\Val; \pi \ra \pis)$ & 5.42 &5.74 &5.70 &5.52& 5.43 & & &5.42 &5.67 \\
|
||||
Thioacetone &$^1A_2 (\Val; n \ra \pis)$ & 2.53 &2.55 &2.63 &2.63& 2.47 &2.55 &2.57 &2.55 &2.47 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 4s)$ & 5.56 &5.59 &5.50 &5.67& 5.72 &5.57 &5.61 &5.55 &5.47 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & 5.88 &6.01 &6.09 &6.01& &5.90 &5.93 &5.90 &5.87 \\
|
||||
&$^1B_2 (\mathrm{R}; n \ra 4p)$ & 6.51 &6.54 &6.44 &6.59& 6.62 &6.52 &6.54 &6.51 &6.43 \\
|
||||
&$^1A_1 (\mathrm{R}; n \ra 4p)$ & 6.61 &6.52 &6.53 &6.71& 6.76 &6.62 &6.66 &6.61 &6.48 \\
|
||||
&$^3A_2 (\Val; n \ra \pis)$ & 2.33 &2.30 &2.33 &2.35& 2.25 & & &2.34 &2.20 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 3.45 &3.60 &3.59 &3.66& 3.22 & & &3.46 &3.52 \\
|
||||
Thiophene &$^1A_1 (\Val; \pi \ra \pis)$ & 5.64 &5.77 &5.75 &5.78& &5.69 &5.69 &5.65 &5.72 \\
|
||||
&$^1B_2 (\Val; \pi \ra \pis)$ & 5.98 &6.24 &6.07 &6.12& &6.00 &5.99 &5.96 &6.07 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.14 &6.18 &6.07 &6.22& 6.18 &6.17 &6.15 &6.14 &6.15 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3p)$ & 6.14 &6.44 &6.15 &6.31& 6.23 &6.20 &6.18 &6.14 &6.24 \\
|
||||
&$^1A_2 (\mathrm{R}; \pi \ra 3p)$ & 6.21 &6.42 &6.35 &6.32& 6.16 &6.28 &6.28 &6.25 &6.35 \\
|
||||
&$^1B_1 (\mathrm{R}; \pi \ra 3s)$ & 6.49 &6.49 &6.48 &6.56& 6.52 &6.52 &6.52 &6.50 &6.51 \\
|
||||
&$^1B_2 (\mathrm{R}; \pi \ra 3p)$ & 7.29 &7.37 &7.26 &7.38& 7.35 &7.33 &7.31 &7.29 &7.34 \\
|
||||
&$^1A_1 (\Val; \pi \ra \pis)$ & \emph{7.31} &7.68 &7.48 &7.57& &7.46 &7.42 &7.35 &7.51 \\
|
||||
&$^3B_2 (\Val; \pi \ra \pis)$ & 3.92 &4.22 &4.12 &3.85& 3.70 & & &3.94 &4.11 \\
|
||||
&$^3A_1 (\Val; \pi \ra \pis)$ & 4.76 &5.02 &4.91 &4.77& 4.71 & & &4.77 &4.86 \\
|
||||
&$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 5.93 &6.28 &6.00 &6.12& 6.16 & & &5.95 &6.09 \\
|
||||
&$^3A_2 (\mathrm{R}; \pi \ra 3s)$ & 6.08 &6.17 &6.03 &6.16& 6.24 & & &6.09 &6.11 \\
|
||||
Thiopropynal &$^1A^{\prime\prime} (\Val; n \ra \pis)$ & 2.03 &2.14 &2.20 &2.15& 2.06 &2.07 &2.08 &2.05 &2.08 \\
|
||||
&$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 1.80 &1.83 &1.84 &1.83& 1.79 & & &1.81 &1.74 \\
|
||||
Triazine &$^1A_1^{\prime\prime} (\Val; n \ra \pis)$ & 4.72 &4.59 &4.64 &4.92& 4.62 &4.77 &4.80 &4.73 &4.58 \\
|
||||
&$^1A_2^{\prime\prime} (\Val; n \ra \pis)$ & 4.75 &4.86 &4.75 &4.99& 4.76 &4.82 &4.82 &4.74 &4.69 \\
|
||||
&$^1E^{\prime\prime} (\Val; n \ra \pis)$ & 4.78 &4.84 &4.72 &4.99& 4.74 &4.84 &4.86 &4.78 &4.66 \\
|
||||
&$^1A_2^\prime (\Val; \pi \ra \pis)$ & 5.75 &5.83 &5.89 &5.91& 5.45 &5.85 &5.82 &5.78 &5.83 \\
|
||||
&$^1A_1^\prime (\Val; \pi \ra \pis)$ & 7.24 &7.39 &7.32 &7.34& &7.28 &7.27 &7.24 &7.18 \\
|
||||
&$^1E^\prime (\mathrm{R}; n \ra 3s)$ & 7.32 &7.83 &6.87 &7.45& &7.37 &7.41 &7.35 &6.89 \\
|
||||
&$^1E^{\prime\prime} (\Val; n \ra \pis)$ & 7.78 & &7.71 &8.13& &7.96 & &7.79 & \\
|
||||
&$^1E^\prime (\Val; \pi \ra \pis)$ & 7.94 &7.84 &7.63 &8.14& &7.95 & &7.92 &7.65 \\
|
||||
&$^3A_2^{\prime\prime} (\Val; n \ra \pis)$ & 4.33 &4.52 &4.32 &4.51& 4.32 & & &4.33 &4.29 \\
|
||||
&$^3E^{\prime\prime} (\Val; n \ra \pis)$ & 4.51 &4.71 &4.46 &4.67& 4.47 & & &4.51 &4.42 \\
|
||||
&$^3A_1^{\prime\prime} (\Val; n \ra \pis)$ & 4.73 &4.65 &4.65 &4.91& 4.43 & & &4.75 &4.59 \\
|
||||
&$^3A_1^\prime (\Val; \pi \ra \pis)$ & 4.85 &5.27 &5.12 &4.74& 4.69 & & &4.88 &5.10 \\
|
||||
&$^3E^\prime (\Val; \pi \ra \pis)$ & 5.59 &5.91 &5.88 &5.70& 5.61 & & &5.61 &5.82 \\
|
||||
&$^3A_2^\prime (\Val; (\pi \ra \pis)$ & 6.62 &6.71 &6.76 &6.59& 6.60 & & &6.63 &6.63 \\
|
||||
\end{tabular}
|
||||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.34 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.96 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.32 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.97 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.96 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.34 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.96 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.96 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,4 +8,4 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,4 +8,4 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.32 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.29 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.29 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.94 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.96 _ _ false
|
||||
|
|
|
|||
|
|
@ -1,12 +0,0 @@
|
|||
# Molecule : Acetaldehyde
|
||||
# Comment :
|
||||
# code : MRCC
|
||||
# method : CIS(D∞),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
|
||||
|
|
@ -1,12 +1,12 @@
|
|||
# Molecule : Acetaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# code : MRCC
|
||||
# method : CIS(D∞),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 97.9 _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.34 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.98 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.31 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.0 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 4.27 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.97 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.97 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),6-31+G(d)
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.37 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.39 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.56 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.48 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.52 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.60 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.52 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.60 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.17 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.45 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.59 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.45 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.59 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.49 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.49 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.53 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.61 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.49 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.53 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.61 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false
|
||||
|
|
|
|||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false
|
||||
|
|
|
|||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.37 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.39 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.56 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.37 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.39 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.56 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,10 +8,10 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.45 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.59 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.43 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.59 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : Dalton
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,6 +10,6 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,6 +10,6 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.49 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.50 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false
|
||||
|
|
|
|||
|
|
@ -10,6 +10,6 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.53 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.68 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.87 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.84 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.91 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.87 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.84 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.91 _ _ false
|
||||
|
|
|
|||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.52 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.64 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.83 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.81 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.87 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false
|
||||
|
|
|
|||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.30 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.38 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.55 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.36 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.38 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.55 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false
|
||||
|
|
|
|||
|
|
@ -10,6 +10,6 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.46 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.42 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.43 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.58 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.43 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.58 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : Dalton
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.72 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : Gaussian
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||
|
|
|
|||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.65 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.75 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.91 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.65 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.75 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.91 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.20 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : ORCA
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,6 +10,6 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.40 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.62 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 _ _ false
|
||||
|
|
|
|||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 91.1 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 90.5 0.000 false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 90.9 _ false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 90.6 0.004 false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 91.2 0.029 false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 90.9 _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 90.6 0.004 false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 91.2 0.029 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 97.8 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 98.7 _ false
|
||||
|
|
|
|||
|
|
@ -10,8 +10,8 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 91.1 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.51 90.5 0.000 false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.44 90.9 _ false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 90.6 0.004 false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.63 91.2 0.029 false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.44 90.9 _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 90.6 0.004 false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.63 91.2 0.029 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 97.8 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 98.7 _ false
|
||||
|
|
|
|||
|
|
@ -1,17 +0,0 @@
|
|||
# Molecule : Acetone
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false
|
||||
|
|
@ -10,7 +10,7 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false
|
||||
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.41 _ _ false
|
||||
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.45 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.36 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.41 _ _ false
|
||||
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.45 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false
|
||||
|
|
|
|||
|
|
@ -1,15 +0,0 @@
|
|||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code : MRCC
|
||||
# method : CIS(D∞),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false
|
||||
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false
|
||||
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
|
||||
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
|
||||
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false
|
||||
|
|
@ -1,8 +1,8 @@
|
|||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# code : MRCC
|
||||
# method : CIS(D∞),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
|
|
@ -2,17 +2,17 @@
|
|||
# Comment :
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
|
||||
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false
|
||||
1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false
|
||||
1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,17 +2,17 @@
|
|||
# Comment :
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false
|
||||
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false
|
||||
1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
|
||||
1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,17 +2,17 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),6-31+G(d)
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.83 _ _ false
|
||||
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.94 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.22 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.55 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.25 _ _ false
|
||||
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.81 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,17 +2,17 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.77 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.99 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.22 _ _ false
|
||||
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.60 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,17 +2,17 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.75 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.77 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.11 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.20 _ _ false
|
||||
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.63 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.75 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.77 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.20 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.63 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,17 +2,17 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.07 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.61 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.07 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.61 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,17 +2,17 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(Full),aug-cc-pVQZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.76 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.11 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.62 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.76 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.11 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.62 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,11 +8,11 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.83 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.83 _ _ false
|
||||
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.94 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.22 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.55 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.25 _ _ false
|
||||
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.81 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,11 +8,11 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.77 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.99 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.22 _ _ false
|
||||
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.60 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.75 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 6.99 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.22 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.60 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,11 +8,11 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.07 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.61 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.61 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,13 +2,13 @@
|
|||
# Comment :
|
||||
# code : Dalton
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false
|
||||
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,13 +2,13 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false
|
||||
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,11 +8,11 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.80 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.86 _ _ false
|
||||
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.89 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.23 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.53 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.23 _ _ false
|
||||
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.74 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.86 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.89 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.23 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.53 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.74 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,10 +8,10 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.74 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.70 _ _ false
|
||||
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.72 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.00 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.45 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.21 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.70 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.72 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.00 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.45 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.21 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,5 +8,5 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.73 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.69 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,17 +2,17 @@
|
|||
# Comment :
|
||||
# code : Dalton
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false
|
||||
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false
|
||||
1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false
|
||||
1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.09 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,16 +2,16 @@
|
|||
# Comment :
|
||||
# code : Gaussian
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
|
||||
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false
|
||||
1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.59 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.60 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.98 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.59 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.60 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.98 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,11 +8,11 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.76 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 7.16 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.05 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.23 _ _ false
|
||||
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.83 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 7.16 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.05 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.23 _ _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.83 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,15 +2,15 @@
|
|||
# Comment :
|
||||
# code : ORCA
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false
|
||||
1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false
|
||||
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false
|
||||
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false
|
||||
|
|
|
|||
|
|
@ -8,11 +8,11 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false
|
||||
1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false
|
||||
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true
|
||||
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false
|
||||
1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false
|
||||
1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false
|
||||
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true
|
||||
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false
|
||||
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false
|
||||
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true
|
||||
|
|
|
|||
|
|
@ -8,11 +8,11 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false
|
||||
1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false
|
||||
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true
|
||||
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false
|
||||
1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false
|
||||
1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true
|
||||
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false
|
||||
1 1 A_1 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false
|
||||
1 1 A_1 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true
|
||||
1 1 A_1 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false
|
||||
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false
|
||||
1 1 A_1 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false
|
||||
1 1 A_1 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false
|
||||
1 1 A_1 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true
|
||||
|
|
|
|||
|
|
@ -1,18 +0,0 @@
|
|||
# Molecule : Acrolein
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false
|
||||
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.72 _ _ false
|
||||
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 7.08 _ _ false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 _ _ false
|
||||
1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.54 _ _ false
|
||||
|
|
@ -8,6 +8,6 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 3.71 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.08 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.71 _ _ false
|
||||
1 1 A_1 1 1 A^\prime (\pi \rightarrow \pi^\star) 6.41 _ _ false
|
||||
1 1 A_1 2 1 A^\prime (n \rightarrow 3s) 7.08 _ _ false
|
||||
|
|
|
|||
|
|
@ -1,15 +0,0 @@
|
|||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code : MRCC
|
||||
# method : CIS(D∞),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false
|
||||
|
|
@ -1,8 +1,8 @@
|
|||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code :
|
||||
# code : MRCC
|
||||
# method : CIS(D∞),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -10,6 +10,6 @@
|
|||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),6-31+G(d)
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
|
|
@ -8,11 +8,11 @@
|
|||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
|
||||
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false
|
||||
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
|
||||
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
|
||||
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false
|
||||
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
|
||||
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false
|
||||
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false
|
||||
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false
|
||||
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false
|
||||
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false
|
||||
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false
|
||||
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false
|
||||
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false
|
||||
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false
|
||||
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : Dalton
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : Dalton
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : Gaussian
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : ORCA
|
||||
# method : STEOM-CCSD,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
|
|
@ -1,18 +0,0 @@
|
|||
# Molecule : Benzene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false
|
||||
1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||
1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false
|
||||
1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false
|
||||
1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false
|
||||
1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false
|
||||
1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 _ _ false
|
||||
1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false
|
||||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : Q-Chem
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -13,7 +13,7 @@
|
|||
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false
|
||||
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false
|
||||
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false
|
||||
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
|
||||
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : Dalton
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -13,7 +13,7 @@
|
|||
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false
|
||||
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false
|
||||
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false
|
||||
1 1 A_1 1 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false
|
||||
1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false
|
||||
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false
|
||||
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false
|
||||
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),6-31+G(d)
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -13,7 +13,7 @@
|
|||
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false
|
||||
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
|
||||
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false
|
||||
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
|
||||
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
|
||||
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false
|
||||
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
|
||||
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVDZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -13,7 +13,7 @@
|
|||
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false
|
||||
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false
|
||||
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false
|
||||
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false
|
||||
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false
|
||||
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
|
||||
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
|
||||
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVQZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -13,7 +13,7 @@
|
|||
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false
|
||||
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.82 _ _ false
|
||||
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false
|
||||
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.54 _ _ false
|
||||
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false
|
||||
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
|
||||
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.30 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),aug-cc-pVTZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
@ -13,7 +13,7 @@
|
|||
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false
|
||||
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false
|
||||
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false
|
||||
1 1 A_1 2 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false
|
||||
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
|
||||
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
|
||||
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@
|
|||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CC3(FC),d-aug-cc-pVQZ
|
||||
# geom : CC3/aug-CC-pVTZ
|
||||
# geom : CC3,aug-CC-pVTZ
|
||||
# DOI : 10.1021/acs.jctc.9b01216,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user